LAMMPS (2 Aug 2023 - Update 1) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.851 2.851 2.851 Created orthogonal box = (0 0 0) to (28.51 28.51 28.51) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (28.51 28.51 28.51) create_atoms CPU = 0.000 seconds Initial system volume: 23173.5016817912 Angstroms^3 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM Project: doi:10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_549900287421_002#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8504.2526 -8504.2526 -8579.9999 -8579.9999 293.15 293.15 23173.502 23173.502 3491.3663 3491.3663 1000 -8419.978 -8419.978 -8494.1836 -8494.1836 287.18327 287.18327 23405.693 23405.693 -1024.8109 -1024.8109 Loop time of 18.4037 on 1 procs for 1000 steps with 2000 atoms Performance: 4.695 ns/day, 5.112 hours/ns, 54.337 timesteps/s, 108.674 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.318 | 18.318 | 18.318 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015177 | 0.015177 | 0.015177 | 0.0 | 0.08 Output | 0.00023715 | 0.00023715 | 0.00023715 | 0.0 | 0.00 Modify | 0.064163 | 0.064163 | 0.064163 | 0.0 | 0.35 Other | | 0.005954 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 288.697744909522, Press = -50.1129986047015 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8419.978 -8419.978 -8494.1836 -8494.1836 287.18327 287.18327 23405.693 23405.693 -1024.8109 -1024.8109 2000 -8422.1757 -8422.1757 -8497.8512 -8497.8512 292.87176 292.87176 23406.905 23406.905 -1357.7055 -1357.7055 Loop time of 19.5669 on 1 procs for 1000 steps with 2000 atoms Performance: 4.416 ns/day, 5.435 hours/ns, 51.107 timesteps/s, 102.213 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.485 | 19.485 | 19.485 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014334 | 0.014334 | 0.014334 | 0.0 | 0.07 Output | 7.0533e-05 | 7.0533e-05 | 7.0533e-05 | 0.0 | 0.00 Modify | 0.061856 | 0.061856 | 0.061856 | 0.0 | 0.32 Other | | 0.005321 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128360 ave 128360 max 128360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128360 Ave neighs/atom = 64.18 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.896899801648, Press = -10.812990088635 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8422.1757 -8422.1757 -8497.8512 -8497.8512 292.87176 292.87176 23406.905 23406.905 -1357.7055 -1357.7055 3000 -8428.6067 -8428.6067 -8502.8444 -8502.8444 287.3078 287.3078 23368.93 23368.93 380.50751 380.50751 Loop time of 19.7014 on 1 procs for 1000 steps with 2000 atoms Performance: 4.385 ns/day, 5.473 hours/ns, 50.758 timesteps/s, 101.515 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.62 | 19.62 | 19.62 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014205 | 0.014205 | 0.014205 | 0.0 | 0.07 Output | 0.00010578 | 0.00010578 | 0.00010578 | 0.0 | 0.00 Modify | 0.061666 | 0.061666 | 0.061666 | 0.0 | 0.31 Other | | 0.005177 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128224 ave 128224 max 128224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128224 Ave neighs/atom = 64.112 Neighbor list builds = 0 Dangerous builds = 0 23381.4233582051 LAMMPS calculation completed 46970379 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8402.9161 -8402.9161 -8488.2511 -8488.2511 330.25493 330.25493 23392.08 23392.08 1463.4684 1463.4684 4000 -8405.2244 -8405.2244 -8490.4458 -8490.4458 329.81542 329.81542 23464.554 23464.554 -3901.2754 -3901.2754 Loop time of 19.6955 on 1 procs for 1000 steps with 2000 atoms Performance: 4.387 ns/day, 5.471 hours/ns, 50.773 timesteps/s, 101.546 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.616 | 19.616 | 19.616 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014307 | 0.014307 | 0.014307 | 0.0 | 0.07 Output | 5.4842e-05 | 5.4842e-05 | 5.4842e-05 | 0.0 | 0.00 Modify | 0.059429 | 0.059429 | 0.059429 | 0.0 | 0.30 Other | | 0.005202 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128366 ave 128366 max 128366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128366 Ave neighs/atom = 64.183 Neighbor list builds = 0 Dangerous builds = 0 23412.4395363665 LAMMPS calculation completed